139502
  -OEChem-05241320373D

 14 14  0     0  0  0  0  0  0999 V2000
    0.0591    1.9510    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -0.1046   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -1.4089    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -1.4457    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    0.7313    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.2527   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.1913   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.3403   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.1623    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.1630   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.2284    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.2779   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.2282   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139502

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.3
3 -0.3
4 -0.06
5 -0.06
6 0.69
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000220EE00000001

> <PUBCHEM_MMFF94_ENERGY>
11.2517

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858758921553500
20096714 4 18338517572382503915
21040471 1 18410573998041692738
23552423 10 18045509607813094070
29004967 10 18334303037012941865

> <PUBCHEM_SHAPE_MULTIPOLES>
138.84
2.73
1.52
0.56
0.02
0.15
0
0.19
0
-0.01
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.477

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$